# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20210304_3rd
_database_code_depnum_ccdc_archive 'CCDC 2068031'
_audit_update_record             
;
2021-03-04 deposited with the CCDC.	2022-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N2 O4 S, 2(C4 H8 O)'
_chemical_formula_sum            'C42 H48 N2 O6 S'
_chemical_formula_weight         708.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.77370(10)
_cell_length_b                   12.47250(10)
_cell_length_c                   16.1297(2)
_cell_angle_alpha                75.9800(10)
_cell_angle_beta                 78.6740(10)
_cell_angle_gamma                74.7800(10)
_cell_volume                     1822.15(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31918
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6110
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44189
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.911
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00  88.00   0.50    0.50    --    0.00  38.00  30.00   60
  2  ω    -18.00  13.00   0.50    0.50    --    0.00  19.00  90.00   62
  3  ω    -16.00  78.00   0.50    0.50    --    0.00  38.00 150.00  188
  4  ω     36.00  75.00   0.50    0.50    --    0.00  57.00-180.00   78
  5  ω    -21.00  58.00   0.50    0.50    --    0.00  57.00-120.00  158
  6  ω    -20.00   7.00   0.50    0.50    --    0.00  57.00-180.00   54
  7  ω     24.00  75.00   0.50    0.50    --    0.00  19.00  90.00  102
  8  ω    -17.00  51.00   0.50    0.50    --    0.00  38.00  30.00  136
  9  ω    -27.00  29.00   0.50    0.50    --    0.00 -82.00  90.00  112
 10  ω    -43.00  27.00   0.50    0.50    --    0.00 -77.00  30.00  140
 11  ω    159.00 184.00   0.50    0.50    --   94.60  57.00 138.18   50
 12  ω    122.00 148.00   0.50    0.50    --   94.60  55.00  33.80   52
 13  ω     70.00 184.00   0.50    0.50    --   94.60  63.00-110.05  228
 14  ω     68.00  94.00   0.50    0.50    --   94.60  74.00-119.58   52
 15  ω     72.00 119.00   0.50    0.50    --   94.60  55.00  33.80   94
 16  ω     72.00  97.00   0.50    0.50    --   94.60  57.00 138.18   50
 17  ω     71.00 111.00   0.50    0.50    --   94.60  60.00-156.94   80
 18  ω     71.00 181.00   0.50    0.50    --   94.60  60.00-136.02  220
 19  ω     67.00  93.00   0.50    0.50    --   94.60  71.00-139.77   52
 20  ω     67.00  93.00   0.50    0.50    --   94.60  72.00  87.91   52
 21  ω     71.00 108.00   0.50    0.50    --   94.60  61.00 -19.39   74
 22  ω     68.00  94.00   0.50    0.50    --   94.60  71.00 109.97   52
 23  ω    120.00 184.00   0.50    0.50    --   94.60  71.00 109.97  128
 24  ω     69.00  95.00   0.50    0.50    --   94.60  66.00 -62.09   52
 25  ω     67.00  92.00   0.50    0.50    --   94.60  72.00 -25.85   50
 26  ω    100.00 183.00   0.50    0.50    --   94.60  72.00 -25.85  166
 27  ω     72.00 105.00   0.50    0.50    --   94.60  56.00-162.00   66
 28  ω     19.00  55.00   0.50    0.50    --   94.60 -82.00  60.00   72
 29  ω     56.00  82.00   0.50    0.50    --   94.60 -82.00  90.00   52
 30  ω     83.00 125.00   0.50    0.50    --   94.60 -82.00  90.00   84
 31  ω    156.00 183.00   0.50    0.50    --   94.60  63.00 -74.77   54
 32  ω     80.00 183.00   0.50    0.50    --   94.60  44.00 131.50  206
 33  ω     70.00 183.00   0.50    0.50    --   94.60  65.00   4.95  226
 34  ω     72.00 101.00   0.50    0.50    --   94.60  56.00  54.44   58
 35  ω     70.00  96.00   0.50    0.50    --   94.60  63.00 -74.77   52
 36  ω      5.00 124.00   0.50    0.50    --   94.60 -82.00-180.00  238
 37  ω     35.00 125.00   0.50    0.50    --   94.60 -82.00 -60.00  180
 38  ω     71.00 184.00   0.50    0.50    --   94.60  61.00 -90.00  226
 39  ω     71.00 161.00   0.50    0.50    --   94.60  61.00  90.00  180
 40  ω     71.00 101.00   0.50    0.50    --   94.60  61.00 150.00   60
 41  ω     72.00 123.00   0.50    0.50    --   94.60  61.00-180.00  102
 42  ω     73.00 115.00   0.50    0.50    --   94.60  61.00-150.00   84
 43  ω    119.00 163.00   0.50    0.50    --   94.60  61.00-150.00   88
 44  ω     71.00 155.00   0.50    0.50    --   94.60  61.00  60.00  168
 45  ω     71.00  96.00   0.50    0.50    --   94.60  61.00  30.00   50
 46  ω     68.00  94.00   0.50    0.50    --   94.60  69.00  85.61   52
 47  ω     29.00 123.00   0.50    0.50    --   94.60 -82.00-120.00  188
 48  ω     72.00  98.00   0.50    0.50    --   94.60  56.00 148.25   52
 49  ω     73.00  99.00   0.50    0.50    --   94.60  61.00-120.00   52
 50  ω     69.00 176.00   0.50    0.50    --   94.60  67.00  65.74  214
 51  ω     73.00  98.00   0.50    0.50    --   94.60  54.00 174.64   50
 52  ω     68.00  97.00   0.50    0.50    --   94.60  72.00 -49.23   58
 53  ω    135.00 160.00   0.50    0.50    --   94.60  60.00-156.94   50
 54  ω     72.00 131.00   0.50    0.50    --   94.60  55.00 -39.87  118
 55  ω    149.00 174.00   0.50    0.50    --   94.60  55.00 -39.87   50
 56  ω     71.00  97.00   0.50    0.50    --   94.60  61.00   0.00   52
 57  ω    142.00 167.00   0.50    0.50    --   94.60  62.00  50.31   50
 58  ω     71.00 101.00   0.50    0.50    --   94.60 -82.00  60.00   60
 59  ω      8.00 122.00   0.50    0.50    --   94.60 -82.00  30.00  228
 60  ω     71.00  97.00   0.50    0.50    --   94.60  62.00  50.31   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1260586000
_diffrn_orient_matrix_UB_12      0.0165782000
_diffrn_orient_matrix_UB_13      0.0360879000
_diffrn_orient_matrix_UB_21      0.0465994000
_diffrn_orient_matrix_UB_22      0.0720448000
_diffrn_orient_matrix_UB_23      -0.0880211000
_diffrn_orient_matrix_UB_31      -0.0957588000
_diffrn_orient_matrix_UB_32      0.1077696000
_diffrn_orient_matrix_UB_33      0.0289835000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6976
_reflns_number_total             7236
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+1.4218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00T(H00C,H00D), C016(H01J,H01K), C017(H01R,H01S), C01A(H01L,
 H01M), C01B(H01T,H01U), C01C(H01V,H01W), C01D(H01X,H01Y), C01E(H01N,H01O),
 C01F(H01P,H01Q)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00L(H00L),
 C00N(H00N), C00O(H00O), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014)
2.c Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,H01H,H01I)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.03197(4) 1.01349(3) 0.17765(2) 0.01970(11) Uani 1 1 d . . . . .
O002 O 0.69164(12) 0.84138(10) 0.29733(8) 0.0227(3) Uani 1 1 d . . . . .
O003 O -0.11801(12) 1.03007(10) 0.21111(8) 0.0240(3) Uani 1 1 d . . . . .
O004 O 0.60457(12) 1.01866(10) 0.17277(8) 0.0231(3) Uani 1 1 d . . . . .
H004 H 0.679609 0.998410 0.193562 0.035 Uiso 1 1 calc GR . . . .
O005 O 0.08989(13) 1.10711(10) 0.12752(8) 0.0254(3) Uani 1 1 d . . . . .
N006 N 0.11387(14) 0.96445(12) 0.26266(9) 0.0202(3) Uani 1 1 d . . . . .
N007 N 0.78275(16) 0.61567(12) 0.28958(10) 0.0258(3) Uani 1 1 d . . . . .
H007 H 0.743780 0.665375 0.248768 0.031 Uiso 1 1 calc R . . . .
O008 O 0.71888(18) 0.68731(15) 0.11427(12) 0.0580(5) Uani 1 1 d . . . . .
O009 O 1.18228(16) 0.42511(15) 0.19722(13) 0.0527(4) Uani 1 1 d . . . . .
C00A C 0.50630(16) 0.96179(13) 0.22395(10) 0.0185(3) Uani 1 1 d . . . . .
C00B C 0.26581(16) 0.93923(13) 0.26149(10) 0.0184(3) Uani 1 1 d . . . . .
C00C C 0.30458(17) 0.84929(13) 0.32856(10) 0.0193(3) Uani 1 1 d . . . . .
C00D C 0.78385(16) 0.64919(14) 0.36404(11) 0.0208(3) Uani 1 1 d . . . . .
C00E C 0.44630(17) 0.81344(13) 0.34371(10) 0.0209(3) Uani 1 1 d . . . . .
H00E H 0.473441 0.753147 0.388486 0.025 Uiso 1 1 calc R . . . .
C00F C 0.36454(17) 0.99744(13) 0.20818(10) 0.0190(3) Uani 1 1 d . . . . .
H00F H 0.336913 1.057939 0.163649 0.023 Uiso 1 1 calc R . . . .
C00G C 0.74738(18) 0.41828(14) 0.31269(11) 0.0226(3) Uani 1 1 d . . . . .
C00H C 0.83695(17) 0.60585(14) 0.51129(11) 0.0232(3) Uani 1 1 d . . . . .
H00H H 0.870585 0.552563 0.558358 0.028 Uiso 1 1 calc R . . . .
C00I C 0.73559(16) 0.76222(13) 0.37056(11) 0.0205(3) Uani 1 1 d . . . . .
C00J C 0.83235(17) 0.57025(14) 0.43850(11) 0.0226(3) Uani 1 1 d . . . . .
H00J H 0.861263 0.493340 0.437317 0.027 Uiso 1 1 calc R . . . .
C00K C 0.79191(17) 0.72168(14) 0.51719(11) 0.0227(3) Uani 1 1 d . . . . .
C00L C 0.16443(18) 0.91726(15) 0.03836(11) 0.0255(4) Uani 1 1 d . . . . .
H00L H 0.206825 0.979120 0.018861 0.031 Uiso 1 1 calc R . . . .
C00M C 0.54624(16) 0.86976(13) 0.29041(10) 0.0191(3) Uani 1 1 d . . . . .
C00N C 0.68844(18) 0.91792(14) 0.45081(12) 0.0268(4) Uani 1 1 d . . . . .
H00N H 0.651351 0.971019 0.404671 0.032 Uiso 1 1 calc R . . . .
C00O C 0.61522(18) 0.44717(15) 0.36257(12) 0.0256(4) Uani 1 1 d . . . . .
H00O H 0.582763 0.520111 0.373611 0.031 Uiso 1 1 calc R . . . .
C00P C 0.07255(17) 0.90773(14) 0.11591(11) 0.0214(3) Uani 1 1 d . . . . .
C00Q C 0.73725(16) 0.80168(14) 0.44514(11) 0.0212(3) Uani 1 1 d . . . . .
C00R C 0.05131(18) 0.89505(15) 0.34230(11) 0.0256(4) Uani 1 1 d . . . . .
H00A H -0.021015 0.863218 0.329740 0.031 Uiso 1 1 calc R . . . .
H00B H 0.007532 0.940954 0.385370 0.031 Uiso 1 1 calc R . . . .
C00S C 0.53116(19) 0.36821(16) 0.39607(12) 0.0280(4) Uani 1 1 d . . . . .
H00S H 0.443419 0.388476 0.429800 0.034 Uiso 1 1 calc R . . . .
C00T C 0.84339(19) 0.50128(15) 0.27536(12) 0.0267(4) Uani 1 1 d . . . . .
H00C H 0.931866 0.472282 0.300207 0.032 Uiso 1 1 calc R . . . .
H00D H 0.867398 0.504381 0.213673 0.032 Uiso 1 1 calc R . . . .
C00U C 0.19234(19) 0.83374(16) -0.00970(11) 0.0288(4) Uani 1 1 d . . . . .
H00U H 0.253202 0.840545 -0.061895 0.035 Uiso 1 1 calc R . . . .
C00V C 0.6960(2) 0.95167(16) 0.52401(13) 0.0329(4) Uani 1 1 d . . . . .
H00V H 0.663544 1.027847 0.527172 0.040 Uiso 1 1 calc R . . . .
C00W C 0.79299(19) 0.30848(15) 0.29671(11) 0.0267(4) Uani 1 1 d . . . . .
H00W H 0.881262 0.287620 0.263654 0.032 Uiso 1 1 calc R . . . .
C00X C 0.13130(19) 0.74000(16) 0.01846(12) 0.0286(4) Uani 1 1 d . . . . .
C00Y C 0.17701(17) 0.79974(15) 0.37500(11) 0.0238(4) Uani 1 1 d . . . . .
C00Z C 0.00997(19) 0.81444(16) 0.14551(12) 0.0285(4) Uani 1 1 d . . . . .
H00Z H -0.051925 0.808232 0.197314 0.034 Uiso 1 1 calc R . . . .
C010 C 0.79858(19) 0.76012(17) 0.59163(12) 0.0293(4) Uani 1 1 d . . . . .
H010 H 0.834721 0.708543 0.638721 0.035 Uiso 1 1 calc R . . . .
C011 C 0.7084(2) 0.23000(16) 0.32949(12) 0.0307(4) Uani 1 1 d . . . . .
H011 H 0.739647 0.157322 0.317852 0.037 Uiso 1 1 calc R . . . .
C012 C 0.5770(2) 0.25978(16) 0.37965(12) 0.0297(4) Uani 1 1 d . . . . .
H012 H 0.520316 0.207180 0.401995 0.036 Uiso 1 1 calc R . . . .
C013 C 0.7520(2) 0.87309(18) 0.59474(13) 0.0349(4) Uani 1 1 d . . . . .
H013 H 0.757473 0.897832 0.643697 0.042 Uiso 1 1 calc R . . . .
C014 C 0.0408(2) 0.73128(17) 0.09712(13) 0.0314(4) Uani 1 1 d . . . . .
H014 H 0.000484 0.668383 0.117371 0.038 Uiso 1 1 calc R . . . .
C015 C 0.1849(2) 0.69102(16) 0.34376(15) 0.0355(4) Uani 1 1 d . . . . .
H01A H 0.191670 0.707392 0.281979 0.053 Uiso 1 1 calc GR . . . .
H01B H 0.100176 0.663070 0.368761 0.053 Uiso 1 1 calc GR . . . .
H01C H 0.267671 0.634649 0.361010 0.053 Uiso 1 1 calc GR . . . .
C016 C 0.6909(2) 0.79632(17) 0.05858(12) 0.0338(4) Uani 1 1 d . . . . .
H01J H 0.752372 0.795149 0.003564 0.041 Uiso 1 1 calc R . . . .
H01K H 0.708716 0.853030 0.084438 0.041 Uiso 1 1 calc R . . . .
C017 C 1.4326(2) 0.40409(18) 0.16675(15) 0.0382(5) Uani 1 1 d . . . . .
H01R H 1.512245 0.396956 0.196877 0.046 Uiso 1 1 calc R . . . .
H01S H 1.455242 0.438710 0.106549 0.046 Uiso 1 1 calc R . . . .
C018 C 0.1589(2) 0.65072(19) -0.03470(15) 0.0418(5) Uani 1 1 d . . . . .
H01D H 0.075794 0.659129 -0.061096 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.179210 0.576876 0.001809 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.239337 0.659169 -0.078742 0.063 Uiso 1 1 calc GR . . . .
C019 C 0.1646(2) 0.7769(2) 0.47290(12) 0.0380(5) Uani 1 1 d . . . . .
H01G H 0.247441 0.721573 0.491259 0.057 Uiso 1 1 calc GR . . . .
H01H H 0.080124 0.748708 0.498097 0.057 Uiso 1 1 calc GR . . . .
H01I H 0.158324 0.846033 0.491130 0.057 Uiso 1 1 calc GR . . . .
C01A C 0.5355(2) 0.82349(18) 0.04592(13) 0.0384(5) Uani 1 1 d . . . . .
H01L H 0.526259 0.819383 -0.011952 0.046 Uiso 1 1 calc R . . . .
H01M H 0.486439 0.898325 0.056561 0.046 Uiso 1 1 calc R . . . .
C01B C 1.2951(3) 0.47062(19) 0.20840(16) 0.0439(5) Uani 1 1 d . . . . .
H01T H 1.298186 0.463175 0.269317 0.053 Uiso 1 1 calc R . . . .
H01U H 1.280708 0.550363 0.181183 0.053 Uiso 1 1 calc R . . . .
C01C C 1.3964(2) 0.29021(18) 0.17620(15) 0.0391(5) Uani 1 1 d . . . . .
H01V H 1.455373 0.249032 0.133045 0.047 Uiso 1 1 calc R . . . .
H01W H 1.407443 0.243845 0.233240 0.047 Uiso 1 1 calc R . . . .
C01D C 1.2415(2) 0.3257(2) 0.16204(17) 0.0465(5) Uani 1 1 d . . . . .
H01X H 1.234114 0.341815 0.100951 0.056 Uiso 1 1 calc R . . . .
H01Y H 1.191600 0.266144 0.191223 0.056 Uiso 1 1 calc R . . . .
C01E C 0.6012(3) 0.6364(2) 0.12061(18) 0.0496(6) Uani 1 1 d . . . . .
H01N H 0.589150 0.584634 0.175704 0.060 Uiso 1 1 calc R . . . .
H01O H 0.615385 0.595186 0.074593 0.060 Uiso 1 1 calc R . . . .
C01F C 0.4779(3) 0.7318(2) 0.1127(2) 0.0621(7) Uani 1 1 d . . . . .
H01P H 0.442275 0.755804 0.167328 0.075 Uiso 1 1 calc R . . . .
H01Q H 0.401316 0.712195 0.093407 0.075 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O003 1.4377(12) . ?
S001 O005 1.4309(12) . ?
S001 N006 1.6318(14) . ?
S001 C00P 1.7594(17) . ?
O002 C00I 1.4021(19) . ?
O002 C00M 1.3915(18) . ?
O004 C00A 1.3674(18) . ?
N006 C00B 1.4322(19) . ?
N006 C00R 1.485(2) . ?
N007 C00D 1.367(2) . ?
N007 C00T 1.449(2) . ?
O008 C016 1.428(2) . ?
O008 C01E 1.430(3) . ?
O009 C01B 1.424(3) . ?
O009 C01D 1.425(3) . ?
C00A C00F 1.394(2) . ?
C00A C00M 1.397(2) . ?
C00B C00C 1.386(2) . ?
C00B C00F 1.392(2) . ?
C00C C00E 1.390(2) . ?
C00C C00Y 1.520(2) . ?
C00D C00I 1.387(2) . ?
C00D C00J 1.429(2) . ?
C00E C00M 1.387(2) . ?
C00G C00O 1.390(2) . ?
C00G C00T 1.517(2) . ?
C00G C00W 1.395(2) . ?
C00H C00J 1.364(3) . ?
C00H C00K 1.416(2) . ?
C00I C00Q 1.410(2) . ?
C00K C00Q 1.426(2) . ?
C00K C010 1.415(3) . ?
C00L C00P 1.389(2) . ?
C00L C00U 1.385(3) . ?
C00N C00Q 1.422(2) . ?
C00N C00V 1.367(3) . ?
C00O C00S 1.389(2) . ?
C00P C00Z 1.395(2) . ?
C00R C00Y 1.544(2) . ?
C00S C012 1.381(3) . ?
C00U C00X 1.390(3) . ?
C00V C013 1.409(3) . ?
C00W C011 1.387(3) . ?
C00X C014 1.395(3) . ?
C00X C018 1.504(3) . ?
C00Y C015 1.536(3) . ?
C00Y C019 1.521(3) . ?
C00Z C014 1.383(3) . ?
C010 C013 1.372(3) . ?
C011 C012 1.389(3) . ?
C016 C01A 1.510(3) . ?
C017 C01B 1.509(3) . ?
C017 C01C 1.518(3) . ?
C01A C01F 1.513(3) . ?
C01C C01D 1.508(3) . ?
C01E C01F 1.455(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S001 N006 104.88(7) . . ?
O003 S001 C00P 107.39(7) . . ?
O005 S001 O003 120.31(7) . . ?
O005 S001 N006 106.99(7) . . ?
O005 S001 C00P 108.10(8) . . ?
N006 S001 C00P 108.74(7) . . ?
C00M O002 C00I 117.29(12) . . ?
C00B N006 S001 125.16(11) . . ?
C00B N006 C00R 108.20(12) . . ?
C00R N006 S001 121.81(11) . . ?
C00D N007 C00T 123.86(15) . . ?
C016 O008 C01E 108.17(16) . . ?
C01B O009 C01D 109.45(16) . . ?
O004 C00A C00F 118.43(14) . . ?
O004 C00A C00M 121.15(14) . . ?
C00F C00A C00M 120.42(14) . . ?
C00C C00B N006 109.51(13) . . ?
C00C C00B C00F 122.12(14) . . ?
C00F C00B N006 128.18(14) . . ?
C00B C00C C00E 120.12(14) . . ?
C00B C00C C00Y 111.20(14) . . ?
C00E C00C C00Y 128.64(14) . . ?
N007 C00D C00I 120.87(15) . . ?
N007 C00D C00J 121.98(15) . . ?
C00I C00D C00J 117.14(15) . . ?
C00M C00E C00C 118.40(14) . . ?
C00B C00F C00A 117.60(14) . . ?
C00O C00G C00T 122.58(15) . . ?
C00O C00G C00W 118.43(16) . . ?
C00W C00G C00T 118.99(15) . . ?
C00J C00H C00K 121.84(16) . . ?
O002 C00I C00Q 118.77(14) . . ?
C00D C00I O002 117.94(15) . . ?
C00D C00I C00Q 123.16(15) . . ?
C00H C00J C00D 121.10(15) . . ?
C00H C00K C00Q 118.21(16) . . ?
C010 C00K C00H 122.48(16) . . ?
C010 C00K C00Q 119.31(16) . . ?
C00U C00L C00P 119.36(16) . . ?
O002 C00M C00A 114.33(13) . . ?
C00E C00M O002 124.34(14) . . ?
C00E C00M C00A 121.33(14) . . ?
C00V C00N C00Q 120.05(17) . . ?
C00S C00O C00G 120.69(16) . . ?
C00L C00P S001 120.62(13) . . ?
C00L C00P C00Z 120.30(16) . . ?
C00Z C00P S001 119.07(13) . . ?
C00I C00Q C00K 118.46(15) . . ?
C00I C00Q C00N 122.64(16) . . ?
C00N C00Q C00K 118.90(16) . . ?
N006 C00R C00Y 106.03(13) . . ?
C012 C00S C00O 120.47(17) . . ?
N007 C00T C00G 115.16(14) . . ?
C00L C00U C00X 121.38(16) . . ?
C00N C00V C013 121.16(17) . . ?
C011 C00W C00G 120.84(16) . . ?
C00U C00X C014 118.35(17) . . ?
C00U C00X C018 121.37(17) . . ?
C014 C00X C018 120.28(18) . . ?
C00C C00Y C00R 101.19(13) . . ?
C00C C00Y C015 109.00(14) . . ?
C00C C00Y C019 113.73(14) . . ?
C015 C00Y C00R 110.67(14) . . ?
C019 C00Y C00R 111.10(15) . . ?
C019 C00Y C015 110.79(16) . . ?
C014 C00Z C00P 119.39(16) . . ?
C013 C010 C00K 120.38(18) . . ?
C00W C011 C012 120.12(17) . . ?
C00S C012 C011 119.44(16) . . ?
C010 C013 C00V 120.20(18) . . ?
C00Z C014 C00X 121.20(17) . . ?
O008 C016 C01A 107.01(15) . . ?
C01B C017 C01C 101.68(17) . . ?
C016 C01A C01F 102.63(17) . . ?
O009 C01B C017 106.87(17) . . ?
C01D C01C C017 101.65(17) . . ?
O009 C01D C01C 105.77(17) . . ?
O008 C01E C01F 104.3(2) . . ?
C01E C01F C01A 103.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.772
